(2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one

C221H249N7O69S2 — CID 158609986

IUPAC(2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one
SMILESCC(=O)Nc1cccc(-c2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)c2)c1.CCC(=O)c1ccc(-c2cccc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1.CCC(=O)c1cccc(Oc2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)c1.CNC(=O)c1ccc(Oc2cccc(C3O[C@H](CO)[C@@H](O)[C@H](O)C3O)c2)cc1.Cc1ccc(-c2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)c2)cc1.Cn1cnc2ccc(-c3cccc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3)cc21.OC[C@H]1OC(c2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3cc4ccccc4s3)c2)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3ccc4c(c3)OCO4)c2)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3cccnc3)c2)C(O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3ccsc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3cncnc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H24O7.C21H24O6.C20H22N2O5.C20H23NO7.C20H23NO6.C20H20O5S.C19H20O7.C19H22O5.C17H19NO5.C16H18N2O5.C16H18O5S.C12H16O6/c1-2-16(23)12-5-3-7-14(9-12)27-15-8-4-6-13(10-15)21-20(26)19(25)18(24)17(11-22)28-21;1-2-16(23)13-8-6-12(7-9-13)14-4-3-5-15(10-14)21-20(26)19(25)18(24)17(11-22)27-21;1-22-10-21-14-6-5-12(8-15(14)22)11-3-2-4-13(7-11)20-19(26)18(25)17(24)16(9-23)27-20;1-21-20(26)11-5-7-13(8-6-11)27-14-4-2-3-12(9-14)19-18(25)17(24)16(23)15(10-22)28-19;1-11(23)21-15-7-3-5-13(9-15)12-4-2-6-14(8-12)20-19(26)18(25)17(24)16(10-22)27-20;21-10-14-17(22)18(23)19(24)20(25-14)13-6-3-5-11(8-13)16-9-12-4-1-2-7-15(12)26-16;20-8-15-16(21)17(22)18(23)19(26-15)12-3-1-2-10(6-12)11-4-5-13-14(7-11)25-9-24-13;1-11-5-7-12(8-6-11)13-3-2-4-14(9-13)19-18(23)17(22)16(21)15(10-20)24-19;19-9-13-14(20)15(21)16(22)17(23-13)11-4-1-3-10(7-11)12-5-2-6-18-8-12;19-7-12-13(20)14(21)15(22)16(23-12)10-3-1-2-9(4-10)11-5-17-8-18-6-11;17-7-12-13(18)14(19)15(20)16(21-12)10-3-1-2-9(6-10)11-4-5-22-8-11;13-5-8-9(15)10(16)11(17)12(18-8)6-2-1-3-7(14)4-6/h3-10,17-22,24-26H,2,11H2,1H3;3-10,17-22,24-26H,2,11H2,1H3;2-8,10,16-20,23-26H,9H2,1H3;2-9,15-19,22-25H,10H2,1H3,(H,21,26);2-9,16-20,22,24-26H,10H2,1H3,(H,21,23);1-9,14,17-24H,10H2;1-7,15-23H,8-9H2;2-9,15-23H,10H2,1H3;1-8,13-17,19-22H,9H2;1-6,8,12-16,19-22H,7H2;1-6,8,12-20H,7H2;1-4,8-17H,5H2/t17-,18-,19+,20+,21-;17-,18-,19+,20+,21?;16-,17-,18+,19+,20-;15-,16-,17+,18?,19?;16-,17-,18+,19?,20-;14-,17-,18+,19+,20-;15-,16-,17+,18+,19-;15-,16-,17+,18?,19-;13-,14-,15+,16?,17-;2*12-,13-,14+,15+,16-;8-,9-,10+,11+,12?/m111111111111/s1
InChIKeyHWSCVZXGYBDHBK-JTOLUAISSA-N
MW4171.54 g/mol
LogP8.60
Rot. Bonds43

About (2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one

(2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one (PubChem CID 158609986) has the molecular formula C221H249N7O69S2 and a molecular weight of 4171.54 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one
PubChem CID158609986
Molecular FormulaC221H249N7O69S2
Molecular Weight4171.54 g/mol
Exact Mass4168.56
IUPAC Name(2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one
SMILESCC(=O)Nc1cccc(-c2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)c2)c1.CCC(=O)c1ccc(-c2cccc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1.CCC(=O)c1cccc(Oc2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)c1.CNC(=O)c1ccc(Oc2cccc(C3O[C@H](CO)[C@@H](O)[C@H](O)C3O)c2)cc1.Cc1ccc(-c2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)c2)cc1.Cn1cnc2ccc(-c3cccc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3)cc21.OC[C@H]1OC(c2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3cc4ccccc4s3)c2)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3ccc4c(c3)OCO4)c2)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3cccnc3)c2)C(O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3ccsc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3cncnc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H24O7.C21H24O6.C20H22N2O5.C20H23NO7.C20H23NO6.C20H20O5S.C19H20O7.C19H22O5.C17H19NO5.C16H18N2O5.C16H18O5S.C12H16O6/c1-2-16(23)12-5-3-7-14(9-12)27-15-8-4-6-13(10-15)21-20(26)19(25)18(24)17(11-22)28-21;1-2-16(23)13-8-6-12(7-9-13)14-4-3-5-15(10-14)21-20(26)19(25)18(24)17(11-22)27-21;1-22-10-21-14-6-5-12(8-15(14)22)11-3-2-4-13(7-11)20-19(26)18(25)17(24)16(9-23)27-20;1-21-20(26)11-5-7-13(8-6-11)27-14-4-2-3-12(9-14)19-18(25)17(24)16(23)15(10-22)28-19;1-11(23)21-15-7-3-5-13(9-15)12-4-2-6-14(8-12)20-19(26)18(25)17(24)16(10-22)27-20;21-10-14-17(22)18(23)19(24)20(25-14)13-6-3-5-11(8-13)16-9-12-4-1-2-7-15(12)26-16;20-8-15-16(21)17(22)18(23)19(26-15)12-3-1-2-10(6-12)11-4-5-13-14(7-11)25-9-24-13;1-11-5-7-12(8-6-11)13-3-2-4-14(9-13)19-18(23)17(22)16(21)15(10-20)24-19;19-9-13-14(20)15(21)16(22)17(23-13)11-4-1-3-10(7-11)12-5-2-6-18-8-12;19-7-12-13(20)14(21)15(22)16(23-12)10-3-1-2-9(4-10)11-5-17-8-18-6-11;17-7-12-13(18)14(19)15(20)16(21-12)10-3-1-2-9(6-10)11-4-5-22-8-11;13-5-8-9(15)10(16)11(17)12(18-8)6-2-1-3-7(14)4-6/h3-10,17-22,24-26H,2,11H2,1H3;3-10,17-22,24-26H,2,11H2,1H3;2-8,10,16-20,23-26H,9H2,1H3;2-9,15-19,22-25H,10H2,1H3,(H,21,26);2-9,16-20,22,24-26H,10H2,1H3,(H,21,23);1-9,14,17-24H,10H2;1-7,15-23H,8-9H2;2-9,15-23H,10H2,1H3;1-8,13-17,19-22H,9H2;1-6,8,12-16,19-22H,7H2;1-6,8,12-20H,7H2;1-4,8-17H,5H2/t17-,18-,19+,20+,21-;17-,18-,19+,20+,21?;16-,17-,18+,19+,20-;15-,16-,17+,18?,19?;16-,17-,18+,19?,20-;14-,17-,18+,19+,20-;15-,16-,17+,18+,19-;15-,16-,17+,18?,19-;13-,14-,15+,16?,17-;2*12-,13-,14+,15+,16-;8-,9-,10+,11+,12?/m111111111111/s1
InChIKeyHWSCVZXGYBDHBK-JTOLUAISSA-N
XLogP8.60
TPSA1287.78 Ų
H-Bond Donors51
H-Bond Acceptors76
Rotatable Bonds43
Heavy Atoms299
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004171.54
LogP ≤ 58.60
H-Bond Donors ≤ 551
H-Bond Acceptors ≤ 1076

Analyze (2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one?
The IUPAC name of (2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one (CID 158609986) is (2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one is CC(=O)Nc1cccc(-c2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)c2)c1.CCC(=O)c1ccc(-c2cccc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1.CCC(=O)c1cccc(Oc2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)c1.CNC(=O)c1ccc(Oc2cccc(C3O[C@H](CO)[C@@H](O)[C@H](O)C3O)c2)cc1.Cc1ccc(-c2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)c2)cc1.Cn1cnc2ccc(-c3cccc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3)cc21.OC[C@H]1OC(c2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3cc4ccccc4s3)c2)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3ccc4c(c3)OCO4)c2)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3cccnc3)c2)C(O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3ccsc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](c2cccc(-c3cncnc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one?
The InChIKey is HWSCVZXGYBDHBK-JTOLUAISSA-N. The full InChI is InChI=1S/C21H24O7.C21H24O6.C20H22N2O5.C20H23NO7.C20H23NO6.C20H20O5S.C19H20O7.C19H22O5.C17H19NO5.C16H18N2O5.C16H18O5S.C12H16O6/c1-2-16(23)12-5-3-7-14(9-12)27-15-8-4-6-13(10-15)21-20(26)19(25)18(24)17(11-22)28-21;1-2-16(23)13-8-6-12(7-9-13)14-4-3-5-15(10-14)21-20(26)19(25)18(24)17(11-22)27-21;1-22-10-21-14-6-5-12(8-15(14)22)11-3-2-4-13(7-11)20-19(26)18(25)17(24)16(9-23)27-20;1-21-20(26)11-5-7-13(8-6-11)27-14-4-2-3-12(9-14)19-18(25)17(24)16(23)15(10-22)28-19;1-11(23)21-15-7-3-5-13(9-15)12-4-2-6-14(8-12)20-19(26)18(25)17(24)16(10-22)27-20;21-10-14-17(22)18(23)19(24)20(25-14)13-6-3-5-11(8-13)16-9-12-4-1-2-7-15(12)26-16;20-8-15-16(21)17(22)18(23)19(26-15)12-3-1-2-10(6-12)11-4-5-13-14(7-11)25-9-24-13;1-11-5-7-12(8-6-11)13-3-2-4-14(9-13)19-18(23)17(22)16(21)15(10-20)24-19;19-9-13-14(20)15(21)16(22)17(23-13)11-4-1-3-10(7-11)12-5-2-6-18-8-12;19-7-12-13(20)14(21)15(22)16(23-12)10-3-1-2-9(4-10)11-5-17-8-18-6-11;17-7-12-13(18)14(19)15(20)16(21-12)10-3-1-2-9(6-10)11-4-5-22-8-11;13-5-8-9(15)10(16)11(17)12(18-8)6-2-1-3-7(14)4-6/h3-10,17-22,24-26H,2,11H2,1H3;3-10,17-22,24-26H,2,11H2,1H3;2-8,10,16-20,23-26H,9H2,1H3;2-9,15-19,22-25H,10H2,1H3,(H,21,26);2-9,16-20,22,24-26H,10H2,1H3,(H,21,23);1-9,14,17-24H,10H2;1-7,15-23H,8-9H2;2-9,15-23H,10H2,1H3;1-8,13-17,19-22H,9H2;1-6,8,12-16,19-22H,7H2;1-6,8,12-20H,7H2;1-4,8-17H,5H2/t17-,18-,19+,20+,21-;17-,18-,19+,20+,21?;16-,17-,18+,19+,20-;15-,16-,17+,18?,19?;16-,17-,18+,19?,20-;14-,17-,18+,19+,20-;15-,16-,17+,18+,19-;15-,16-,17+,18?,19-;13-,14-,15+,16?,17-;2*12-,13-,14+,15+,16-;8-,9-,10+,11+,12?/m111111111111/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one?
(2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one has a molecular weight of 4171.54 g/mol, XLogP of 8.60, 43 rotatable bonds, 51 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-[3-(1,3-benzodioxol-5-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-[3-(1-benzothiophen-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyridin-3-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-thiophen-3-ylphenyl)oxane-3,4,5-triol;N-methyl-4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide;1-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]propan-1-one;N-[3-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]acetamide;1-[4-[3-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]propan-1-one is sourced from PubChem (CID 158609986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).